5,6-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839575
• 分子式: C30H32N4O3S
• 平均质量: 528.66508
• 单一同位素质量: 528.2195119
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)c1sccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1cc(C)c([nH]c1=O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C30H32N4O3S/c1-19-9-10-25-22(15-19)17-23(28(32-25)26-7-5-14-38-26)18-34(13-6-12-33-11-4-8-27(33)35)30(37)24-16-20(2)21(3)31-29(24)36/h5,7,9-10,14-17H,4,6,8,11-13,18H2,1-3H3,(H,31,36)
• InChIKey: UYILFKSRYLCGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.79
• LOG S: -6.58
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 151.1165 cm^3
• 极化性: 59.473072 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 11.002531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4276493
• LogD (pH = 7.4): 3.4281197
• Log P: 3.428223